64 Lattice="70.0 0.0 0.0 0.0 70.0 0.0 0.0 0.0 70.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3.1740446803283153 stress="-0.0004765514004195631 -0.00022411960172879364 -0.0003912566853498612 -0.00022411960172879364 -0.00031953572378166294 2.6706072501673445e-05 -0.0003912566853498612 2.6706072501673445e-05 -0.0003019560937602297" free_energy=-3.1740446803283153 pbc="F F F" Ti 34.75900849 35.18525799 35.18408192 -6.55357619 -2.26658367 -2.42804972 Ti 36.59933616 35.93572417 35.98055861 1.14404552 -10.55890079 10.69542649 Ti 37.14715992 37.22516294 35.23402360 4.96174995 14.36862318 -6.57563606 Ti 38.17972598 38.78131475 35.96390753 -0.87164644 1.84990740 -2.38692976 Ti 37.29465675 34.93158033 37.83765651 -5.56877455 -2.46848465 1.81788212 Ti 38.85840215 35.76443239 38.52583685 5.54621486 0.47632035 -3.20221627 Ti 34.64671032 37.87128473 37.80973961 2.65990492 0.55008867 0.98530350 Ti 36.55604684 39.07636534 38.99475015 -0.52427575 12.53955239 -8.10838129 Ti 40.44932342 35.75562935 34.75670798 -4.66645382 -0.12416363 -1.06585550 Ti 41.39779098 36.23678549 36.50500385 -4.03643314 -0.09718560 8.20120255 Ti 42.56413860 37.01646227 34.86420263 2.92175815 -1.40034742 -7.37678664 Ti 43.67982227 38.56376137 35.86736005 1.53003729 3.27981774 2.30254087 Ti 42.81964364 35.29825864 37.98568119 -12.98230262 -6.97311798 -1.40902037 Ti 43.94092265 35.85631156 38.52881735 12.57643489 7.06025784 4.27127137 Ti 39.63485376 37.67682157 37.67033466 -6.79300150 5.48399655 -5.22922640 Ti 40.92663375 38.05978097 38.98883027 5.05351820 -0.44837242 6.72781119 Ti 35.11965388 40.45908660 35.41456219 -10.71248809 -0.62337819 -6.89729988 Ti 36.07010641 40.88078096 36.24085714 6.71871587 -5.13599546 17.20609307 Ti 37.23544699 42.35781061 35.02763100 -1.31517221 1.23725249 -10.46222051 Ti 38.61643991 43.32327578 36.40123177 -7.49299868 10.29994236 -0.87800800 Ti 37.95366604 39.88968876 37.71888199 -7.89161774 -6.79079896 -6.63955953 Ti 39.18297782 40.79320854 38.39174556 17.04198578 14.45996322 -5.09166780 Ti 35.30609528 42.83814538 37.63905551 -1.90186982 -11.06656289 -13.41301546 Ti 35.90975672 43.66349090 39.11824152 6.97530258 7.26388825 12.05723872 Ti 40.60221242 40.09360311 34.96506507 -3.13873280 -0.21407563 -1.23489905 Ti 41.60365422 41.12475624 36.46651109 -5.84765727 10.18340701 -2.69420375 Ti 42.13700750 42.58071739 35.10350000 -4.86891035 -1.98036698 -4.26846250 Ti 43.97271432 43.27017570 36.36724050 2.50755768 0.78583190 3.94750651 Ti 42.58087455 40.09122498 37.35935114 7.74081430 -11.56521369 11.34786530 Ti 43.97769358 41.58747479 38.54532507 1.26899606 1.64008499 1.34830290 Ti 39.66448343 42.68403127 37.11226018 11.44599757 -7.22330830 7.68340958 Ti 40.97555741 43.29037210 38.89352680 -16.37403677 2.61009346 -11.98507190 Ti 34.82391410 35.32814245 39.53882749 0.89428605 1.85848135 -2.37917092 Ti 36.18959060 36.09305905 40.84266193 0.37612255 10.23683889 -16.99491964 Ti 36.95315994 37.99791377 39.62151619 -0.03876950 -15.84824719 7.20505600 Ti 38.55150311 38.51894432 41.34725891 1.17170914 -3.53575324 0.46820548 Ti 36.58109925 35.40714616 42.36669775 5.25165836 -6.14527201 16.34870967 Ti 39.08450338 35.75571598 43.58475277 -7.68732225 -10.04635023 4.85825172 Ti 34.99655912 37.96978731 42.51668654 -6.73792921 -6.34343850 -8.56675728 Ti 36.22422232 38.91950201 43.54655608 -6.88812676 -7.25463174 10.89689411 Ti 39.27904137 35.35146594 40.41040162 1.02237816 1.19623482 8.91997577 Ti 41.48837336 36.00831489 41.43404765 -4.02820136 8.97897838 -11.64329915 Ti 42.84911873 37.25854751 40.08801189 -5.01823380 -10.19838928 -8.88804192 Ti 43.60556472 38.49425818 41.03735392 5.53732563 10.67514460 8.36882017 Ti 42.20384740 34.85081933 42.03810700 7.65485935 -11.02412349 4.27092589 Ti 43.64763455 36.19028586 44.00814638 -2.81296133 -0.39418789 -4.01660781 Ti 40.09980901 37.00409575 42.77385137 4.31100777 11.52281441 -2.89892879 Ti 40.85657366 39.22397896 44.06646954 1.76588336 0.62394618 0.29592208 Ti 34.83286624 39.77348316 39.69641454 -4.88795743 0.36325272 0.82511179 Ti 35.84806200 42.01561322 40.89862271 -1.90344703 -2.11300831 2.84620769 Ti 37.82350393 42.21827495 39.80335328 -4.85641438 -11.56902521 -14.60336936 Ti 38.63834321 43.28337470 40.87827378 5.71643118 11.00398733 10.75611380 Ti 37.36102597 39.94186987 42.87644269 11.27110828 13.06317453 -11.58083659 Ti 38.93375904 40.66914617 43.76115701 2.08337703 3.77480969 -0.55506622 Ti 34.62935593 42.80367007 42.32271401 -6.92621719 -3.60696373 -4.82466039 Ti 36.33361606 43.79540286 43.44857201 8.34777366 2.49969070 3.50382610 Ti 39.03913103 40.06935485 40.04677040 -5.99387170 -7.88057527 8.42706873 Ti 40.50262722 41.22892384 41.12165250 -2.79302266 -6.76225261 -9.28851473 Ti 42.34497277 42.80178516 39.71375535 12.03682675 -5.96997193 9.67154365 Ti 43.77564920 43.91352119 41.70673385 -0.13701865 -1.77079888 1.95266681 Ti 42.51989586 40.75496815 42.15483390 5.09696096 -0.93702431 -0.51593250 Ti 43.82327501 41.37060237 44.08965562 0.73877327 1.89237807 1.86611714 Ti 40.39757659 42.11536967 42.13716159 -2.22750054 8.35541388 8.79041850 Ti 41.52919738 43.99086280 43.30562442 1.10742643 0.20269674 -0.76107356